Crystallography Open Database

Information card for entry 4337201

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Structure parameters

Formula	C19 H29 Cl3 N6 O13 Ru
Calculated formula	C19 H29 Cl3 N6 O13 Ru
SMILES	[Ru]123(N=O)([N]4(CC[N]1(CC[N]2(CC4)C)C)C)[n]1ccccc1c1cccc[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Nitrosyl-Centered Redox and Acid-Base Interconversions in [Ru(Me3[9]aneN3)(bpy)(NO)](3,2,1+). The pKa of HNO for its Nitroxyl Derivative in Aqueous Solution.
Authors of publication	Codesido, Nicolás Osa; Weyhermüller, Thomas; Olabe, José A; Slep, Leonardo D.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	981 - 997
a	15.1877 ± 0.0019 Å
b	11.7191 ± 0.0015 Å
c	30.919 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5503.2 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4337201.cif
179475	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/72.	4337201.cif
106202	2014-03-15	cif/ Adding structures of 4337201 via cif-deposit CGI script.	4337201.cif